| General Information | |
|---|---|
| ZINC ID | ZINC000034010897 |
| Molecular Weight (Da) | 406 |
| SMILES | CC(C)=CCC[C@]1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@H]1Cc3c([nH]c4ccccc34)[C@@]12C |
| Molecular Formula | C28N1O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 125.231 |
| HBA | 1 |
| HBD | 2 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 30 |
| LogP | 6.777 |
| Activity (Ki) in nM | 2238.721 |
| Polar Surface Area (PSA) | 36.02 |
| Pharmacokinetic Properties (AdmetSAR) | |
|---|---|
| Human intestinal absorption | + |
| Caco-2 | + |
| Blood brain barrier | + |
| P-glycoprotein inhibitior | + |
| P-glycoprotein substrate | + |
| Cyp3a4 substrate | + |
| Cyp2c9 substrate | - |
| Cyp2d6 substrate | + |
| Cyp3a4 inhibition | + |
| Cyp2c9 inhibition | - |
| Cyp2c19 inhibition | + |
| Cyp2d6 inhibition | - |
| Cyp1a2 inhibition | + |
| Acute oral toxicity | - |
| Carcinogenicity (binary) | - |
| Ames mutagenesis | - |
| Human ether-a-go-go-related gene inhibition | + |
| Biodegradation | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.95121377 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.64 |
| Ilogp | 4.11 |
| Xlogp3 | 7.58 |
| Wlogp | 6.92 |
| Mlogp | 5.41 |
| Silicos-it log p | 7 |
| Consensus log p | 6.21 |
| Esol log s | -7.15 |
| Esol solubility (mg/ml) | 0.0000284 |
| Esol solubility (mol/l) | 7.01E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.17 |
| Ali solubility (mg/ml) | 0.00000272 |
| Ali solubility (mol/l) | 6.71E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.78 |
| Silicos-it solubility (mg/ml) | 0.00000669 |
| Silicos-it solubility (mol/l) | 1.65E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.39 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.98 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.797 |
| Logd | 4.965 |
| Logp | 7.187 |
| F (20%) | 0.99 |
| F (30%) | 0.984 |
| Mdck | 2.13E-05 |
| Ppb | 0.9598 |
| Vdss | 3.138 |
| Fu | 0.0309 |
| Cyp1a2-inh | 0.771 |
| Cyp1a2-sub | 0.263 |
| Cyp2c19-inh | 0.312 |
| Cyp2c19-sub | 0.83 |
| Cl | 17.374 |
| T12 | 0.035 |
| H-ht | 0.529 |
| Dili | 0.031 |
| Roa | 0.958 |
| Fdamdd | 0.895 |
| Skinsen | 0.847 |
| Ec | 0.008 |
| Ei | 0.037 |
| Respiratory | 0.974 |
| Bcf | 2.642 |
| Igc50 | 3.859 |
| Lc50 | 5.061 |
| Lc50dm | 5.842 |
| Nr-ar | 0.915 |
| Nr-ar-lbd | 0.798 |
| Nr-ahr | 0.094 |
| Nr-aromatase | 0.911 |
| Nr-er | 0.799 |
| Nr-er-lbd | 0.908 |
| Nr-ppar-gamma | 0.006 |
| Sr-are | 0.724 |
| Sr-atad5 | 0.047 |
| Sr-hse | 0.187 |
| Sr-mmp | 0.947 |
| Sr-p53 | 0.833 |
| Vol | 456.666 |
| Dense | 0.888 |
| Flex | 0.12 |
| Nstereo | 6 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 0.534 |
| Synth | 4.35 |
| Fsp3 | 0.643 |
| Mce-18 | 111.304 |
| Natural product-likeness | 2.663 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |